[4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol

C12H15N3O6 — CID 81207931

IUPAC[4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol
SMILESO=[N+]([O-])c1ccc(CN2CCOC(CO)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O6/c16-8-11-7-13(3-4-21-11)6-9-1-2-10(14(17)18)5-12(9)15(19)20/h1-2,5,11,16H,3-4,6-8H2
InChIKeyKYNPZZIKVBMXPG-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.70
Rot. Bonds5

About [4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol

[4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol (PubChem CID 81207931) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is [4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol.

Molecular Properties

Compound Name[4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol
PubChem CID81207931
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name[4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol
SMILESO=[N+]([O-])c1ccc(CN2CCOC(CO)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O6/c16-8-11-7-13(3-4-21-11)6-9-1-2-10(14(17)18)5-12(9)15(19)20/h1-2,5,11,16H,3-4,6-8H2
InChIKeyKYNPZZIKVBMXPG-UHFFFAOYSA-N
XLogP0.70
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 79833713
1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol
CID 66220935
[4-[(3-fluoro-4-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 81203095
2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
CID 66435837
[4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol
CID 81213023
1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
CID 66221796
4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile
CID 78967307
1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one
CID 114500202
[4-(2-chloro-5-nitrophenyl)sulfonylmorpholin-2-yl]methanol
CID 81193435
2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzonitrile
CID 79833363
[4-[(4-chloro-2-methylphenyl)methyl]morpholin-2-yl]methanol
CID 91648632
2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
CID 66435040

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol?
The IUPAC name of [4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol (CID 81207931) is [4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol.
What is the SMILES notation for [4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol?
The canonical SMILES for [4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol is O=[N+]([O-])c1ccc(CN2CCOC(CO)C2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol?
The InChIKey is KYNPZZIKVBMXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c16-8-11-7-13(3-4-21-11)6-9-1-2-10(14(17)18)5-12(9)15(19)20/h1-2,5,11,16H,3-4,6-8H2.
What are the key properties of [4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol?
[4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol has a molecular weight of 297.27 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol is sourced from PubChem (CID 81207931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).